Aug 25, 20232 minComputational Modeling TutorialsConstrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during RelaxationFixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...
Jul 18, 20231 minComputational Modeling TutorialsHigh-throughput Computational Modeling Toolkits (continue to update)This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...
Jun 15, 20233 minComputational Modeling TutorialsCompile VASPsol codes into VASPVASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...
Jun 1, 20235 minComputational Modeling TutorialsTransition State search using CI-NEB by VASP-VTSTThe transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...
May 2, 20234 minComputational Modeling TutorialsGenerate Quasirandom Doping Structure with MCSQS method implemented by ATATIntroduction Generating the model of a randomly disordered solid solution phase has alway been a hard nut to crack. The MCSQS (Monte...
Mar 7, 20231 minComputational Modeling TutorialsAn Easy Way to Draw Core-Shell Structures using PPTDrawing 3D core-shell structures could be a hard nut to crack for many beginners. Here I share an easy way to do it, just follow a few...
Feb 19, 20234 minComputational Modeling TutorialsTutorial on installing Alamode on a Linux MachineIntroduction ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids....
Feb 1, 20232 minComputational Modeling TutorialsFix Gaussian Error Messages (Continuous update)Gaussian (v.03, 09, 16) is a popular computational chemistry software for quantum chemical calculations. Despite its many benefits, users...